3-(trifluoromethyl)benzohydrazide

• ChemBase ID: 9256
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1cc(C(=O)NN)cc(c1)C(F)(F)F
• Canonical SMILES: NNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-2-5(4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
• InChIKey: HGUSYNBASYGAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: 3-(trifluoromethyl)benzohydrazide
• Synonyms: 3-(Trifluoromethyl)benzoic acid hydrazide; 3-(trifluoromethyl)benzohydrazide; 3-(Trifluoromethyl)benzoic acid hydrazide 95%; 3-(trifluoromethyl)benzene-1-carbohydrazide

Database IDs

• CAS Number: 22227-25-4
• MDL Number: MFCD00221476
• PubChem SID: 160972563
• PubChem CID: 2777417

CALCULATED PROPERTIES

• Acid pKa: 14.02486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.404409
• LogD (pH = 7.4): 1.405248
• Log P: 1.4052589
• Molar Refractivity: 45.5942 cm^3
• Polarizability: 15.886879 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 109 - 111°C; 113-114°C
• Hydrophobicity(logP): 1.403

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%